[(2E,9E)-pentadeca-2,9-dien-4,6-diynyl] acetate
PubChem CID: 14841159
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Hydrocarbons |
| Deep Smiles | CCCCC/C=C/CC#CC#C/C=C/COC=O)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Fatty acyls |
| Classyfire Subclass | Fatty alcohol esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 429.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(2E,9E)-pentadeca-2,9-dien-4,6-diynyl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22O2 |
| Inchi Key | IGNIYJTXYTUVGD-BTOGOYLPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | saikodiyne c |
| Esol Class | Soluble |
| Functional Groups | C/C=C/C, CC#CC#C/C=C/C, COC(C)=O |
| Compound Name | [(2E,9E)-pentadeca-2,9-dien-4,6-diynyl] acetate |
| Exact Mass | 258.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.162 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 258.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C17H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-17(2)18/h7-8,14-15H,3-6,9,16H2,1-2H3/b8-7+,15-14+ |
| Smiles | CCCCC/C=C/CC#CC#C/C=C/COC(=O)C |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 2.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty acyls |
- 1. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145